3-(Bromomethyl)benzoic acid

C₈H₇BrO₂CAS 6515-58-8215.05 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₈H₇BrO₂
Molar mass: 215.05 g/mol
Exact mass: 213.9629 Da
logP: 2.28Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

6515-58-8

SMILES

C1=CC(=CC(=C1)C(=O)O)CBr

InChIKey

FTPAHNNMUYOHOB-UHFFFAOYSA-N

InChI

InChI=1S/C8H7BrO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 3-(Bromomethyl)benzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(Hydroxymethyl)-benzoic acid28286-79-567 % similar 3-Aminomethylbenzoic acid2393-20-665 % similar 3-(Chloromethyl)benzoic acid31719-77-465 % similar 4-(Bromomethyl)benzoic acid6232-88-863 % similar Isophthalic acid121-91-562 % similar 3-Benzoylbenzyl bromide22071-24-560 % similar 3-(Aminomethyl)benzoic acid hydrochloride876-03-959 % similar 3-Bromobenzoic acid585-76-258 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5′-Bromo-2′-hydroxyacetophenone1450-75-5 1-(3-Bromo-2-hydroxyphenyl)ethanone1836-05-1 2-Bromophenylacetic acid18698-97-0 3-Bromophenylacetic acid1878-67-7 4-Bromophenylacetic acid1878-68-8 2-Bromo-2'-hydroxyacetophenone2491-36-3 2-Bromo-1-(3-hydroxyphenyl)ethanone2491-37-4 2-Bromo-1-(4-hydroxyphenyl)ethanone2491-38-5

Elsewhere

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